GENERAL INFO

Title: 000239559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.006609375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9353 0.8364 -0.6797 3.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7786 -119.0328 -123.2005 -6.2326 -5.2402 8.1167

JOB |

Energies

Energy Value Units
SCF Done: -963.006540163 Eh
Zero-point correction 0.399327 Eh
Thermal correction to Energy 0.422168 Eh
Thermal correction to Enthalpy 0.423112 Eh
Thermal correction to Gibbs Free Energy 0.345270 Eh
Sum of electronic and zero-point Energies -962.607213 Eh
Sum of electronic and thermal Energies -962.584372 Eh
Sum of electronic and thermal Enthalpies -962.583428 Eh
Sum of electronic and thermal Free Energies -962.661270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9359 0.6567 -0.8519 3.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3067 -117.6292 -123.4569 -6.0961 -4.8225 8.3883

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